DFT Study of Conformational Analysis, Molecular Structure and Properties of para-, meta- and ortho 4-Methoxyphenyl Piperazine Isomers

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dc.contributor.authorEkincioglu, Yavuz
dc.contributor.authorKilic, Hamdi Sukur
dc.contributor.authorDereli, Omer
dc.date.accessioned2024-02-23T14:00:09Z
dc.date.available2024-02-23T14:00:09Z
dc.date.issued2021
dc.departmentNEÜen_US
dc.description.abstractIn this study, conformer analysis of isomer structures of para-, meta- and ortho 4-methoxyphenyl piperazine molecules was performed using the Spartan 08 package program. The optimized geometrical parameters, energies for the highest occupied molecular orbital and the lowest unoccupied molecular orbitals, chemical reactivity descriptors, nonlinear optical properties, Mulliken population analysis, molecular electrostatic potential map, thermodynamic properties and UV-Vis spectral analysis of isomers of the N-(4-methoxyphenyl) piperazine molecule were predicted using the density functional theory (DFT) and TD-DFT/B3LYP/6-311++G(d,p) methods. The theoretical results obtained were compared with experimental results available in the literature so far, and these results were discussed for each isomer.en_US
dc.identifier.doi10.1007/s13538-021-00910-x
dc.identifier.endpage968en_US
dc.identifier.issn0103-9733
dc.identifier.issn1678-4448
dc.identifier.issue4en_US
dc.identifier.scopus2-s2.0-85105282214en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage958en_US
dc.identifier.urihttps://doi.org/10.1007/s13538-021-00910-x
dc.identifier.urihttps://hdl.handle.net/20.500.12452/11458
dc.identifier.volume51en_US
dc.identifier.wosWOS:000644324400001en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.relation.ispartofBrazilian Journal Of Physicsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectMethoxyphenyl Piperazineen_US
dc.subjectDften_US
dc.subjectTd-Dften_US
dc.subjectNloen_US
dc.subjectUv-Visen_US
dc.titleDFT Study of Conformational Analysis, Molecular Structure and Properties of para-, meta- and ortho 4-Methoxyphenyl Piperazine Isomersen_US
dc.typeArticleen_US

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